MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02068989

Type: Neutral
Formula: C₁₁H₁₆N₆O

SMILES:

O1C(CN(CC1C)c1ncnc2n(nnc12)C)C

InChI:

InChI=1/C11H16N6O/c1-7-4-17(5-8(2)18-7)11-9-10(12-6-13-11)16(3)15-14-9/h6-8H,4-5H2,1-3H3/t7-,8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.272 kcal/mol

Physical Properties
Molecular Weight: 248.29 g/mol	logS: -1.9026	SlogP: 0.7311	Reactive groups: 0

Topological Properties
Globularity: 0.0539665	Sterimol/B1: 2.79517	Sterimol/B2: 3.44929	Sterimol/B3: 3.57888
Sterimol/B4: 6.06846	Sterimol/L: 14.0051

Surface and Volume Properties
Accessible surface: 464.21	Positive charged surface: 360.029	Negative charged surface: 104.181	Volume: 231.5
Hydrophobic surface: 298.543	Hydrophilic surface: 165.667

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 2

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.